SEQ2FUN

BioLiP

PDB CCD ID: L2S
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N O S
InChI: InChI=1S/C14H19NOS/c1-12-5-7-13(8-6-12)17-11-14(16)15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
InChIKey: SHRAJQKNTTWFAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCCCC1)CSc2ccc(cc2)C
CACTVS 3.370Cc1ccc(SCC(=O)N2CCCCC2)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)SCC(=O)N2CCCCC2
Name:1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine
ZINC: ZINC000000449964
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).